Molecule card · MolClass #24956
C069-0088
C069-0088: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- C069-0088Compound aggregation · compound_name
- MolClass ID
- 24956
- InChIKey
- TXPXSTADBUBTEN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N2CCN(CC2(C))C(=O)CCN3C(C)CC(C)(C)NC3=S
- Standard InChI
- InChI=1S/C22H34N4OS/c1-16-7-6-8-19(13-16)25-12-11-24(15-18(25)3)20(27)9-10-26-17(2)14-22(4,5)23-21(26)28/h6-8,13,17-18H,9-12,14-15H2,1-5H3,(H,23,28)
- Stored Murcko scaffold
- c1ccc(cc1)N2CCN([CH]CCN3[CH]NCCC3)CC2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.598 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.593
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound aggregation
Dataset #16 · C069-0088